用于高效GW和RPA计算的GreenX库时频组件的验证
Validation of the GreenX library time-frequency component for efficient GW and RPA calculations
AI总结：
本研究验证了GreenX库的时频组件，其提供的时频网格可用于低标度及传统标度的GW和RPA计算，多代码基准测试显示30个时频点即可实现极高的计算精度。
摘要：
基于多体微扰理论（例如GW或随机相位近似（RPA））的电子结构计算需要在复时域和频域中进行函数求值，例如非均匀傅里叶变换或从虚轴到实轴的解析延拓。对于非均匀傅里叶变换，GreenX库的时频组件提供了可用于低标度RPA和GW实现的时频网格。此外，采用我们库提供的紧凑频率网格还能降低具有传统标度的RPA实现的计算开销。在本工作中，我们使用GreenX网格结合不同代码（FHI-aims、CP2K和ABINIT），针对分子、二维材料和固体开展了低标度GW和传统RPA基准计算。在我们的测试用例中，使用30个时频点时观测到极小的积分误差，即RPA相关能的误差小于10^-8 eV/电子，GW准粒子能的误差为10 meV。
英文摘要：
Electronic structure calculations based on many-body perturbation theory (e.g. GW or the random-phase approximation (RPA)) require function evaluations in the complex time and frequency domain, for example inhomogeneous Fourier transforms or analytic continuation from the imaginary axis to the real axis. For inhomogeneous Fourier transforms, the time-frequency component of the GreenX library provides time-frequency grids that can be utilized in low-scaling RPA and GW implementations. In addition, the adoption of the compact frequency grids provided by our library also reduces the computational overhead in RPA implementations with conventional scaling. In this work, we present low-scaling GW and conventional RPA benchmark calculations using the GreenX grids with different codes (FHI-aims, CP2K and ABINIT) for molecules, two-dimensional materials and solids. Very small integration errors are observed when using 30 time-frequency points for our test cases, namely $<10^{-8}$ eV/electron for the RPA correlation energies, and 10 meV for the GW quasiparticle energies.
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